#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/41/2204190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204190
loop_
_publ_author_name
'Satish Kumar, N.'
'Vittal, Jagadese J.'
'Kumara Swamy, K. C.'
_publ_section_title
;
 A hexacoordinated aluminium complex with a new type of seven-membered
 chelate ring involving a cyclic phosphate ester
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1321
_journal_page_last               m1323
_journal_paper_doi               10.1107/S1600536804019592
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Al (C29 H30 Cl4 O5 P)3] , 0.25C6 H6'
_chemical_formula_moiety         'C87 H90 Al Cl12 O15 P3 , 0.25C6 H6'
_chemical_formula_sum            'C88.5 H91.5 Al Cl12 O15 P3'
_chemical_formula_weight         1940.41
_chemical_name_systematic
;
[tris(2,3,4,5-tetrachloro-6-(4,8-di-tert-butyl-2,10-
dimethyl-6-oxo-12H-5,7-dioxa-6λ⁵-phosphadibenzo[a,d]cycloocten-6-
yloxy)phenoxido]aluminium benzene 0.25-solvate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   22.4062(7)
_cell_length_b                   22.4062(7)
_cell_length_c                   33.854(2)
_cell_measurement_reflns_used    8257
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.65
_cell_volume                     14719.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEX-6a (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.333
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28911
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cube
_exptl_crystal_F_000             6027
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.09P)²+7.037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                4591
_reflns_number_total             5770
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg6086.cif
_cod_data_source_block           II
_cod_original_cell_volume        14718.8(12)
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C88.5 H91.5 Al1 Cl12 O15 P3'
_cod_database_code               2204190
_cod_database_fobs_code          2204190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Al1 0.6667 0.3333 0.02082(3) 0.0274(2) Uani d S 1 Al
Cl1 0.58283(4) 0.19848(5) -0.08099(2) 0.0735(3) Uani d . 1 Cl
Cl2 0.47533(6) 0.19316(7) -0.14047(3) 0.1003(4) Uani d . 1 Cl
Cl3 0.38766(5) 0.26220(5) -0.11918(3) 0.0815(3) Uani d . 1 Cl
Cl4 0.40678(4) 0.33054(4) -0.03574(2) 0.0599(2) Uani d . 1 Cl
P1 0.52966(3) 0.30862(3) 0.053209(17) 0.03336(17) Uani d . 1 P
O1 0.48796(8) 0.22857(8) 0.05706(5) 0.0447(4) Uani d . 1 O
O2 0.49675(8) 0.33638(9) 0.08292(5) 0.0407(4) Uani d . 1 O
O3 0.50720(8) 0.32560(8) 0.01313(5) 0.0387(4) Uani d . 1 O
O4 0.58999(7) 0.26903(8) -0.00650(4) 0.0346(4) Uani d . 1 O
O5 0.60504(7) 0.34225(8) 0.05772(4) 0.0333(4) Uani d . 1 O
C1 0.44366(14) 0.18954(13) 0.08864(9) 0.0518(7) Uani d . 1 C
C2 0.37717(15) 0.13459(14) 0.07889(11) 0.0666(9) Uani d . 1 C
C3 0.34052(18) 0.09436(18) 0.11106(14) 0.0844(12) Uani d . 1 C
H3 0.2968 0.0570 0.1063 0.101 Uiso calc R 1 H
C4 0.3639(2) 0.1055(2) 0.14921(15) 0.0879(13) Uani d . 1 C
C5 0.42776(19) 0.16154(19) 0.15693(11) 0.0761(10) Uani d . 1 C
H5 0.4436 0.1711 0.1828 0.091 Uiso calc R 1 H
C6 0.46924(15) 0.20426(15) 0.12658(10) 0.0574(8) Uani d . 1 C
C7 0.53892(15) 0.26440(16) 0.13705(9) 0.0587(8) Uani d . 1 C
H7A 0.5571 0.2514 0.1594 0.070 Uiso calc R 1 H
H7B 0.5699 0.2734 0.1150 0.070 Uiso calc R 1 H
C8 0.53922(14) 0.32994(16) 0.14715(8) 0.0528(7) Uani d . 1 C
C9 0.52281(12) 0.36663(14) 0.12027(7) 0.0431(6) Uani d . 1 C
C10 0.52512(14) 0.42884(14) 0.12798(8) 0.0493(6) Uani d . 1 C
C11 0.54368(17) 0.45292(18) 0.16662(9) 0.0684(9) Uani d . 1 C
H11 0.5463 0.4944 0.1735 0.082 Uiso calc R 1 H
C12 0.55829(19) 0.4181(2) 0.19509(9) 0.0755(10) Uani d . 1 C
C13 0.55689(17) 0.3578(2) 0.18522(9) 0.0703(9) Uani d . 1 C
H13 0.5680 0.3351 0.2043 0.084 Uiso calc R 1 H
C14 0.3209(3) 0.0579(3) 0.18231(16) 0.130(2) Uani d . 1 C
H14A 0.3104 0.0832 0.2012 0.195 Uiso calc R 1 H
H14B 0.3462 0.0391 0.1950 0.195 Uiso calc R 1 H
H14C 0.2788 0.0210 0.1717 0.195 Uiso calc R 1 H
C15 0.5777(3) 0.4478(3) 0.23708(11) 0.1252(19) Uani d . 1 C
H15A 0.5477 0.4647 0.2452 0.188 Uiso calc R 1 H
H15B 0.6245 0.4849 0.2373 0.188 Uiso calc R 1 H
H15C 0.5728 0.4123 0.2549 0.188 Uiso calc R 1 H
C16 0.34609(16) 0.12223(16) 0.03721(13) 0.0734(10) Uani d . 1 C
C17 0.33743(18) 0.18299(18) 0.02580(13) 0.0888(12) Uani d . 1 C
H17A 0.3813 0.2247 0.0272 0.133 Uiso calc R 1 H
H17B 0.3058 0.1860 0.0437 0.133 Uiso calc R 1 H
H17C 0.3198 0.1767 -0.0006 0.133 Uiso calc R 1 H
C18 0.38978(19) 0.11096(17) 0.00687(12) 0.0813(11) Uani d . 1 C
H18A 0.3701 0.1063 -0.0189 0.122 Uiso calc R 1 H
H18B 0.3909 0.0698 0.0133 0.122 Uiso calc R 1 H
H18C 0.4358 0.1497 0.0071 0.122 Uiso calc R 1 H
C19 0.27360(18) 0.05800(19) 0.03606(16) 0.1098(16) Uani d . 1 C
H19A 0.2557 0.0512 0.0097 0.165 Uiso calc R 1 H
H19B 0.2437 0.0644 0.0537 0.165 Uiso calc R 1 H
H19C 0.2763 0.0183 0.0441 0.165 Uiso calc R 1 H
C20 0.50849(15) 0.46843(14) 0.09732(8) 0.0520(7) Uani d . 1 C
C21 0.43355(17) 0.42648(18) 0.08421(12) 0.0766(10) Uani d . 1 C
H21A 0.4243 0.3821 0.0751 0.115 Uiso calc R 1 H
H21B 0.4253 0.4501 0.0632 0.115 Uiso calc R 1 H
H21C 0.4039 0.4208 0.1061 0.115 Uiso calc R 1 H
C22 0.5188(2) 0.53596(19) 0.11392(11) 0.0874(12) Uani d . 1 C
H22A 0.4874 0.5266 0.1354 0.131 Uiso calc R 1 H
H22B 0.5103 0.5606 0.0936 0.131 Uiso calc R 1 H
H22C 0.5653 0.5633 0.1232 0.131 Uiso calc R 1 H
C23 0.55677(18) 0.48616(16) 0.06171(9) 0.0653(8) Uani d . 1 C
H23A 0.6038 0.5118 0.0705 0.098 Uiso calc R 1 H
H23B 0.5480 0.5134 0.0433 0.098 Uiso calc R 1 H
H23C 0.5488 0.4444 0.0491 0.098 Uiso calc R 1 H
C24 0.50208(11) 0.29390(11) -0.02323(7) 0.0360(5) Uani d . 1 C
C25 0.54506(11) 0.26732(11) -0.03194(7) 0.0338(5) Uani d . 1 C
C26 0.53388(13) 0.23530(13) -0.06877(8) 0.0448(6) Uani d . 1 C
C27 0.48599(15) 0.23320(15) -0.09556(8) 0.0547(7) Uani d . 1 C
C28 0.44644(14) 0.26289(15) -0.08604(8) 0.0518(7) Uani d . 1 C
C29 0.45466(12) 0.29305(13) -0.04938(8) 0.0430(6) Uani d . 1 C
C1S 0.6218(15) 0.3535(19) 0.3346(7) 0.215(8) Uiso d PD 0.50 C
H1S 0.5898 0.3678 0.3384 0.258 Uiso calc PR 0.50 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Al1 O4 2_655 . 97.09(7) y
O4 Al1 O4 2_655 3_665 97.09(7) ?
O4 Al1 O4 . 3_665 97.09(7) ?
O4 Al1 O5 2_655 2_655 88.31(6) ?
O4 Al1 O5 . 2_655 90.58(6) y
O4 Al1 O5 3_665 2_655 169.98(8) ?
O4 Al1 O5 2_655 3_665 90.58(6) ?
O4 Al1 O5 . 3_665 169.98(8) ?
O4 Al1 O5 3_665 3_665 88.31(6) ?
O5 Al1 O5 2_655 3_665 83.18(7) ?
O4 Al1 O5 2_655 . 169.98(8) y
O4 Al1 O5 . . 88.31(6) y
O4 Al1 O5 3_665 . 90.58(6) ?
O5 Al1 O5 2_655 . 83.18(7) y
O5 Al1 O5 3_665 . 83.18(7) ?
O5 P1 O2 . . 112.42(9) y
O5 P1 O3 . . 113.13(9) y
O2 P1 O3 . . 100.98(9) y
O5 P1 O1 . . 116.99(9) y
O2 P1 O1 . . 106.01(9) y
O3 P1 O1 . . 105.83(9) y
C1 O1 P1 . . 127.04(17) ?
C9 O2 P1 . . 127.37(15) y
C24 O3 P1 . . 126.68(14) ?
C25 O4 Al1 . . 138.90(14) y
P1 O5 Al1 . . 124.90(9) y
C6 C1 C2 . . 123.8(3) ?
C6 C1 O1 . . 118.3(2) ?
C2 C1 O1 . . 117.8(3) ?
C3 C2 C1 . . 113.9(4) ?
C3 C2 C16 . . 122.3(3) ?
C1 C2 C16 . . 123.7(3) ?
C4 C3 C2 . . 124.9(4) ?
C4 C3 H3 . . 117.5 ?
C2 C3 H3 . . 117.5 ?
C3 C4 C5 . . 118.3(3) ?
C3 C4 C14 . . 121.3(4) ?
C5 C4 C14 . . 120.4(5) ?
C4 C5 C6 . . 121.2(4) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C1 C6 C5 . . 117.9(3) ?
C1 C6 C7 . . 123.6(2) ?
C5 C6 C7 . . 118.5(3) ?
C8 C7 C6 . . 115.0(2) ?
C8 C7 H7A . . 108.5 ?
C6 C7 H7A . . 108.5 ?
C8 C7 H7B . . 108.5 ?
C6 C7 H7B . . 108.5 ?
H7A C7 H7B . . 107.5 ?
C9 C8 C13 . . 115.9(3) ?
C9 C8 C7 . . 123.6(3) ?
C13 C8 C7 . . 120.5(3) ?
C10 C9 C8 . . 125.4(3) ?
C10 C9 O2 . . 116.5(2) ?
C8 C9 O2 . . 117.9(2) ?
C9 C10 C11 . . 114.6(3) ?
C9 C10 C20 . . 123.8(2) ?
C11 C10 C20 . . 121.6(3) ?
C12 C11 C10 . . 123.0(3) ?
C12 C11 H11 . . 118.5 ?
C10 C11 H11 . . 118.5 ?
C13 C12 C11 . . 119.4(3) ?
C13 C12 C15 . . 120.8(4) ?
C11 C12 C15 . . 119.8(4) ?
C12 C13 C8 . . 121.6(3) ?
C12 C13 H13 . . 119.2 ?
C8 C13 H13 . . 119.2 ?
C4 C14 H14A . . 109.5 ?
C4 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C4 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C18 . . 111.0(3) ?
C17 C16 C2 . . 108.8(3) ?
C18 C16 C2 . . 112.2(3) ?
C17 C16 C19 . . 106.5(3) ?
C18 C16 C19 . . 107.0(3) ?
C2 C16 C19 . . 111.3(3) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C20 C21 . . 107.1(3) ?
C22 C20 C10 . . 111.5(3) ?
C21 C20 C10 . . 110.7(2) ?
C22 C20 C23 . . 107.2(3) ?
C21 C20 C23 . . 110.4(3) ?
C10 C20 C23 . . 109.8(2) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C29 C24 C25 . . 123.5(2) ?
C29 C24 O3 . . 116.1(2) ?
C25 C24 O3 . . 120.33(19) ?
O4 C25 C24 . . 122.2(2) ?
O4 C25 C26 . . 122.6(2) ?
C24 C25 C26 . . 115.0(2) ?
C27 C26 C25 . . 122.5(2) ?
C27 C26 Cl1 . . 119.6(2) ?
C25 C26 Cl1 . . 117.87(18) ?
C28 C27 C26 . . 120.1(2) ?
C28 C27 Cl2 . . 120.0(2) ?
C26 C27 Cl2 . . 119.9(2) ?
C29 C28 C27 . . 118.9(2) ?
C29 C28 Cl3 . . 120.2(2) ?
C27 C28 Cl3 . . 120.9(2) ?
C24 C29 C28 . . 119.9(2) ?
C24 C29 Cl4 . . 119.0(2) ?
C28 C29 Cl4 . . 121.06(19) ?
C1S C1S C1S 17 18_545 119.5(5) ?
C1S C1S H1S 17 . 120.2 ?
C1S C1S H1S 18_545 . 120.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 O4 2_655 1.8461(15) ?
Al1 O4 . 1.8461(15) y
Al1 O4 3_665 1.8461(15) ?
Al1 O5 2_655 1.9448(15) ?
Al1 O5 3_665 1.9448(16) ?
Al1 O5 . 1.9448(15) y
Cl1 C26 . 1.720(3) ?
Cl2 C27 . 1.720(3) ?
Cl3 C28 . 1.724(3) ?
Cl4 C29 . 1.724(2) ?
P1 O5 . 1.4736(16) y
P1 O2 . 1.5494(16) y
P1 O3 . 1.5588(16) y
P1 O1 . 1.5594(17) y
O1 C1 . 1.423(3) ?
O2 C9 . 1.415(3) ?
O3 C24 . 1.397(3) ?
O4 C25 . 1.311(3) ?
C1 C6 . 1.377(4) ?
C1 C2 . 1.418(4) ?
C2 C3 . 1.390(5) ?
C2 C16 . 1.536(5) ?
C3 C4 . 1.369(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.377(6) ?
C4 C14 . 1.515(5) ?
C5 C6 . 1.395(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.509(4) ?
C7 C8 . 1.504(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.393(4) ?
C8 C13 . 1.400(4) ?
C9 C10 . 1.393(4) ?
C10 C11 . 1.397(4) ?
C10 C20 . 1.528(4) ?
C11 C12 . 1.378(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.376(5) ?
C12 C15 . 1.537(5) ?
C13 H13 . 0.9300 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 C17 . 1.518(5) ?
C16 C18 . 1.524(5) ?
C16 C19 . 1.540(4) ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C22 . 1.519(4) ?
C20 C21 . 1.524(4) ?
C20 C23 . 1.533(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 C29 . 1.376(3) ?
C24 C25 . 1.394(3) ?
C25 C26 . 1.397(3) ?
C26 C27 . 1.388(4) ?
C27 C28 . 1.386(4) ?
C28 C29 . 1.381(4) ?
C1S C1S 17 1.294(4) ?
C1S C1S 18_545 1.294(4) ?
C1S H1S . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C7 H7B O5 0.97 2.35 3.141(3) 138
